methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate

C13H21N3O2 — CID 82785034

IUPACmethyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NCCCN(C)C)c1
InChIInChI=1S/C13H21N3O2/c1-16(2)8-4-7-15-12-9-10(13(17)18-3)5-6-11(12)14/h5-6,9,15H,4,7-8,14H2,1-3H3
InChIKeyFVYUEUUTZDTKJL-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.42
Rot. Bonds6

About methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate

methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate (PubChem CID 82785034) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate
PubChem CID82785034
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namemethyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NCCCN(C)C)c1
InChIInChI=1S/C13H21N3O2/c1-16(2)8-4-7-15-12-9-10(13(17)18-3)5-6-11(12)14/h5-6,9,15H,4,7-8,14H2,1-3H3
InChIKeyFVYUEUUTZDTKJL-UHFFFAOYSA-N
XLogP1.42
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-3-(octylamino)benzoate
CID 82796381
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460
methyl 4-amino-3-[2-(diethylamino)ethylamino]benzoate
CID 82791044
methyl 4-amino-3-(2-phenylethylamino)benzoate
CID 82786010
4-bromo-2-N-[3-(dimethylamino)propyl]benzene-1,2-diamine
CID 65343096
methyl 4-amino-3-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 114943924
methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate
CID 114167698
methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate
CID 169160430
ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240801
methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714938
methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate
CID 82775514
3-amino-4-[3-(dimethylamino)propylamino]-N-ethylbenzamide
CID 83000191

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate?
The IUPAC name of methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate (CID 82785034) is methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate?
The canonical SMILES for methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate is COC(=O)c1ccc(N)c(NCCCN(C)C)c1.
What is the InChIKey of methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate?
The InChIKey is FVYUEUUTZDTKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-16(2)8-4-7-15-12-9-10(13(17)18-3)5-6-11(12)14/h5-6,9,15H,4,7-8,14H2,1-3H3.
What are the key properties of methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate?
methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate has a molecular weight of 251.33 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate is sourced from PubChem (CID 82785034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).